iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 289

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
  • InChi: 
    InChI=1S/C40H49Cl2N5O4/c1-7-51-34-26-30(38(2,3)4)12-17-33(34)36-43-39(5,28-8-13-31(41)14-9-28)40(6,29-10-15-32(42)16-11-29)47(36)37(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h8-17,26H,7,18-25,27H2,1-6H3/t39-,40+/m0/s1
  • InChiKey: 
    DJZBZZRLUQDRII-IOLBBIBUSA-N

External links


17754765
CHEMBL2386350
24750956

External search

Bibliography (1)

Publication Name
Qingjie Ding, Bradford James Graves, Norman Kong, Jin-Jun Liu, Allen John Lovey, Giacomo Pizzolato, John Lawson Roberts, Sung-Sau So, Binh Thanh Vu, Peter Michael Wovkulich, F. Hoffmann-La Roche Ag. . 2,4,5-triphenyl imidazoline derivatives as inhibitors of the interaction between p53 and mdm2 proteins for use as anticancer agents None. 5

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 733.32 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 7.04
TPSA 77.92
RB 8
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007063013 5 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.72
Ta Structure Name Drugbank ID
0.8502 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8341 RO-5045337 DB14793
0.7907 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4096 Copanlisib DB12483
0.3975 CC-220 DB12101
0.3878 Atecegatran metoxil DB12507
0.3806 I-Coeleneterazine DB04146
0.3793 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.3773 Tiropramide DB13091
0.3766 N-Coeleneterazine DB04118
0.3765 Ganirelix DB06785
0.3740 Sorbinil DB02712
0.3739 Idanpramine DB13276
0.3725 PCO-371 DB14946
0.3694 Br-Coeleneterazine DB02006